Molecule
ID:96336
General Information
Molecular Formula
C₁₇H₉ClF₃NO₃
Molecular Mass
367.7064696
Exact Mass
367.02230549
Charge
0
InChI
InChI=1S/C17H9ClF3NO3/c18-16(13(23)11-3-1-2-4-12(11)14(16)24)22-15(25)9-5-7-10(8-6-9)17(19,20)21/h1-8H,(H,22,25)
InChIKey
NJZAVXPRHZLOQE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)NC1(Cl)C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N(C1(C(=O)c2ccccc2C1=O)Cl)C(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.067683
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0892076
LogD (pH = 7.4)
4.089207
Log P
4.0892076
Molar Refractivity
84.7277
Polarizability
30.781693
Polar Surface Area
63.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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